5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine

C12H16N2OS — CID 154447826

IUPAC5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESCOc1ccc(CSC2CN=CNC2)cc1
InChIInChI=1S/C12H16N2OS/c1-15-11-4-2-10(3-5-11)8-16-12-6-13-9-14-7-12/h2-5,9,12H,6-8H2,1H3,(H,13,14)
InChIKeyPETXUHCPSCNIKU-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.93
Rot. Bonds4

About 5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine

5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 154447826) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID154447826
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESCOc1ccc(CSC2CN=CNC2)cc1
InChIInChI=1S/C12H16N2OS/c1-15-11-4-2-10(3-5-11)8-16-12-6-13-9-14-7-12/h2-5,9,12H,6-8H2,1H3,(H,13,14)
InChIKeyPETXUHCPSCNIKU-UHFFFAOYSA-N
XLogP1.93
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine (CID 154447826) is 5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine is COc1ccc(CSC2CN=CNC2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is PETXUHCPSCNIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-15-11-4-2-10(3-5-11)8-16-12-6-13-9-14-7-12/h2-5,9,12H,6-8H2,1H3,(H,13,14).
What are the key properties of 5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 236.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 154447826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).